[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C16H22N2O7S2 — CID 16520996

IUPAC[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H22N2O7S2/c1-16(7-8-26(21,22)11-16)17-14(19)10-25-15(20)12-5-4-6-13(9-12)27(23,24)18(2)3/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,19)
InChIKeyJBNLWERKZWZFTQ-UHFFFAOYSA-N
MW418.49 g/mol
LogP-0.21
Rot. Bonds6

About [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 16520996) has the molecular formula C16H22N2O7S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID16520996
Molecular FormulaC16H22N2O7S2
Molecular Weight418.49 g/mol
Exact Mass418.09
IUPAC Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H22N2O7S2/c1-16(7-8-26(21,22)11-16)17-14(19)10-25-15(20)12-5-4-6-13(9-12)27(23,24)18(2)3/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,19)
InChIKeyJBNLWERKZWZFTQ-UHFFFAOYSA-N
XLogP-0.21
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16527916
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529897
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514934
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658054
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
3-(dimethylsulfamoyl)-N-methyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 7260227
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 16527524
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4538293
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960640

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 16520996) is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is JBNLWERKZWZFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7S2/c1-16(7-8-26(21,22)11-16)17-14(19)10-25-15(20)12-5-4-6-13(9-12)27(23,24)18(2)3/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,19).
What are the key properties of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 418.49 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 16520996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).